GENERAL INFO

Title: 000086131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -789.513303817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6900 -1.9641 -0.4307 2.1258

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6912 -110.5912 -113.2899 0.4085 0.7725 -0.4936

JOB |

Energies

Energy Value Units
SCF Done: -789.513304779 Eh
Zero-point correction 0.352315 Eh
Thermal correction to Energy 0.370449 Eh
Thermal correction to Enthalpy 0.371393 Eh
Thermal correction to Gibbs Free Energy 0.305732 Eh
Sum of electronic and zero-point Energies -789.160990 Eh
Sum of electronic and thermal Energies -789.142856 Eh
Sum of electronic and thermal Enthalpies -789.141911 Eh
Sum of electronic and thermal Free Energies -789.207573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7919 1.9518 -0.2830 2.1253

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1179 -110.4222 -113.1629 1.7600 -1.3497 0.5759

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